Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Protein-protein Interfaces02:04

Protein-protein Interfaces

Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a polypeptide...
Ligand Binding Sites02:40

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Protein Networks02:26

Protein Networks

An organism can have thousands of different proteins, and these proteins must cooperate to ensure the health of an organism. Proteins bind to other proteins and form complexes to carry out their functions. Many proteins interact with multiple other proteins creating a complex network of protein interactions.
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
Primary Active Transport01:29

Primary Active Transport

In contrast to passive transport, active transport involves a substance being moved through membranes in a direction against its concentration or electrochemical gradient. There are two types of active transport: primary active transport and secondary active transport. Primary active transport utilizes chemical energy from ATP to drive protein pumps embedded in the cell membrane. With energy from ATP, the pumps transport ions against their electrochemical gradients—a direction they would not...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Improving (Q)SAR predictions by examining bias in the selection of compounds for experimental testing.

SAR and QSAR in environmental research·2019
Same author

[Discovering new antiretroviral compounds in "Big Data" chemical space of the SAVI library].

Biomeditsinskaia khimiia·2019
Same author

[The Spatial Variability of Methane Emission from Grass-Moss Fens of the Subtaiga and Forest-Steppe of Western Siberia].

Izvestiia Akademii nauk. Seriia biologicheskaia·2016
Same author

Computer-aided design and discovery of protein-protein interaction inhibitors as agents for anti-HIV therapy.

SAR and QSAR in environmental research·2014
Same author

Conformationally constrained analogues of diacylglycerol. 18. The incorporation of a hydroxamate moiety into diacylglycerol-lactones reduces lipophilicity and helps discriminate between sn-1 and sn-2 binding modes to protein kinase C (PK-C). Implications for isozyme specificity.

Journal of medicinal chemistry·2001
Same author

Inhibition of (cytosine C5)-methyltransferase by oligonucleotides containing flexible (cyclopentane) and conformationally constrained (bicyclo[3.1.0]hexane) abasic sites.

Nucleosides, nucleotides & nucleic acids·2001
Same journal

Mapping toxicity pathways of per- and polyfluoroalkyl substances using interpretable classification-based machine learning models.

SAR and QSAR in environmental research·2026
Same journal

Structure-based identification of inhibitory compounds targeting M32 metallocarboxypeptidase of <i>Leishmania donovani</i>.

SAR and QSAR in environmental research·2026
Same journal

Multiscale computational evaluation of marine fungal metabolites containing iminohydantoin-like scaffolds as anti-Alzheimer drug candidates.

SAR and QSAR in environmental research·2026
Same journal

Conformational landscapes and binding free energies of multitarget phytochemicals reveal molecular recognition mechanisms in colorectal cancer-associated proteins.

SAR and QSAR in environmental research·2026
Same journal

AI-driven QSAR modelling and virtual screening in the discovery of selective dopamine D<sub>2</sub> receptor ligands.

SAR and QSAR in environmental research·2026
Same journal

Integrating machine learning and pharmacogenomics for biomarker discovery, identification and prioritization of potential drug candidates in ovarian cancer.

SAR and QSAR in environmental research·2026
See all related articles

Related Experiment Video

Updated: Jul 7, 2026

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
05:34

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

Internet resources integrating many small-molecule databases.

M Sitzmann1, I V Filippov, M C Nicklaus

  • 1Computer-Aided Drug Design Group, Laboratory of Medicinal Chemistry, Center for Cancer Research, National Cancer Institute, National Institutes of Health, DHHS, Frederick, MD, USA.

SAR and QSAR in Environmental Research
|March 4, 2008
PubMed
Summary
This summary is machine-generated.

New web tools enhance chemical structure searching across millions of compounds. The Chemical Structure Look-up Service (CSLS) enables rapid identification in diverse databases, aiding drug discovery.

Related Experiment Videos

Last Updated: Jul 7, 2026

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
05:34

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

Area of Science:

  • Chemoinformatics
  • Drug Discovery
  • Computational Chemistry

Background:

  • The Computer-Aided Drug Design (CADD) Group at NCI, NIH provides web-based tools for drug development.
  • Searching vast chemical databases for specific molecular structures is a critical challenge.

Purpose of the Study:

  • To present new data, tools, and services for searching large chemical structure databases.
  • To introduce the Chemical Structure Look-up Service (CSLS) for efficient structure retrieval.

Main Methods:

  • Development of web services for chemoinformatics and drug development.
  • Implementation of the Chemical Structure Look-up Service (CSLS) aggregating over 80 databases.
  • Utilizing InChIs and novel CACTVS hashcode-based identifiers for structure representation and lookup.
  • Hashcode identifiers account for tautomerism, resonance, and additional fragments.

Main Results:

  • CSLS provides rapid structure look-up in a collection of over 27 million unique structures.
  • The service links to entries in toxicology, commercial sample, drug, and assay databases.
  • Enables identification across databases regardless of input structure representation.
  • Facilitates fine-tunable compound identification and database overlap analysis.

Conclusions:

  • New CADD web tools, including CSLS, significantly improve the efficiency of searching large chemical databases.
  • These tools support chemoinformatics and drug development by enabling rapid and comprehensive structure identification.
  • The hashcode-based identifiers offer advanced capabilities for compound analysis in large collections.